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Thursday, August 14 • 14:30 - 16:30
Computational Methods III

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14:30-15:00

Invited: Shengbai Zhang
Probing Carrier Dynamics in Semiconductors by Time-Dependent Density Functional Theory-Molecular Dynamics
Co-authors: Junhyeok Bang, Dong Han, Fei Gao, Vincent Meunier

Recent developments in time-dependent Density functional theory (TDDFT)-molecular dynamics (MD) make it possible to explore excited carrier dynamics and its coupling with lattice dynamics at femtosecond time scale. This talk presents several recent examples to illustrate the significance of such a development [1]. First, we consider energy transfer of photoexcited carriers in hydrogenated graphene. It was found that H desorption from a graphene sparsely populated by the H is difficult due to an inefficient transfer of the excitation energy into the kinetic energy of the H. In contrast, H can be easily desorbed from a fully hydrogenated graphane. This result is at variance with ground-state MD simulation, which predicts H in the sparse case would be much less stable than in fully hydrogenated case [2]. Second, while electron-phonon coupling usually hampers carrier diffusion either by scattering or by the formation of mass-enhanced polarons, it can also enable the diffusion of the excited carriers. Taking the non-polar InAs (110) surface as an example, it was found that phonon mediated electronic coupling could cause initially localized surface excitations, both holes and electrons, to propagate into bulk with a velocity as high as 106 cm/s, despite their nominally infinite effective mass m_⊥. Third, phase transition at a temperature significantly below melting point has been observed by femtosecond laser experiment in phase change Ge-Sb-Te alloys. The phenomenon has been attributed to a lattice weakening effect by carrier excitation [3]. Here, we show that a totally unexpected effect, i.e., carrier multiplication by the relaxation of high-energy carriers, at the early stage of the excitation (~1 ps) is important by setting the trajectory for the athermal phase transition thereafter. This finding may offer a new strategy in designing faster non-volatile phase change memory devices.

[1] S. Meng and E. Kaxiras, J. Chem. Phys. 129, 054110 (2008).
[2] J. Bang, et al., PNAS 110, 908 (2013).
[3] X.-B. Li, et al., Phys. Rev. Lett. 107, 015501 (2011).

15:00-15:15
Oral: Leon Maurer
Thermal Transport in Rough Silicon Nanowires Based on Monte Carlo Simulations
Co-author: Irena Knezevic

15:15-15:30
Oral: Freddy Marcillo
DFT Modelling of Dopamine on Rutile (110) & Anatase (101) Surfaces
Co-authors: Darwin Castillo, Arvids Stashans

15:30-15:45
Open

15:45-16:00
Oral: Dax M. Crum
Novel Numerical Technique for Pauli Exclusion Principle in Monte Carlo Simulation
Co-authors: Amithraj Valsaraj, John K. David, Leonard F. Register, Sanjay K. Banerjee

16:00-16:15
Open

16:15-16:30
Oral: Alex Zunger
Theoretical Discovery & Laboratory Realization of Missing Materials
Co-authors: X. Zhang, K. Poepplemeier, L. Yu, R. Gautier

Session Chairs
HX

Hongjun Xiang

Fudan University
Hongjun Xiang is now a professor of physics at Fudan university. His research lies in the area of computational condensed matter physics, and his current efforts are focused on developing computational methods, predicting and designing structures and properties, and performing model studies. | | He has explored the microscopic origin of multiferroicity and developed a general unified model that explains the ferroelectric polarization induced... Read More →

Speakers
SZ

Shengbai Zhang

Senior Chair, Kodosky Constellation & Professor in Physics, Rensselaer Polytechnic Institute
Dr. Zhang received his Ph. D. in Physics from the University of California at Berkeley in 1989, under the supervision of Professor Marvin L. Cohen. Dr. Zhang then joined Xerox PARC in Palo Alto, California, where he performed postdoctoral research with Dr. Jim Chadi and Dr. John Northrup. In 1991, he moved to the National Renewable Energy Laboratory (NREL) in Golden, Colorado and became group leader for Computational Materials Science in 2005. In... Read More →


Thursday August 14, 2014 14:30 - 16:30
Room 17A

Attendees (7)